ethyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C27H25N3O8S — CID 3254782

About ethyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3254782) has the molecular formula C27H25N3O8S and a molecular weight of 551.58 g/mol. Its IUPAC name is ethyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 3254782
• Molecular Formula: C27H25N3O8S
• Molecular Weight: 551.58 g/mol
• Exact Mass: 551.14
• IUPAC Name: ethyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)C2c2cccc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C27H25N3O8S/c1-4-12-38-19-11-7-9-17(14-19)22(31)20-21(16-8-6-10-18(13-16)30(35)36)29(25(33)23(20)32)27-28-15(3)24(39-27)26(34)37-5-2/h6-11,13-14,21,31H,4-5,12H2,1-3H3
• InChIKey: NTBYGLDGKIVKHG-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 149.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.58
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3254782) is ethyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)C2c2cccc([N+](=O)[O-])c2)c1.

What is the InChIKey of ethyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is NTBYGLDGKIVKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O8S/c1-4-12-38-19-11-7-9-17(14-19)22(31)20-21(16-8-6-10-18(13-16)30(35)36)29(25(33)23(20)32)27-28-15(3)24(39-27)26(34)37-5-2/h6-11,13-14,21,31H,4-5,12H2,1-3H3.

What are the key properties of ethyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 551.58 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3254782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).